3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
8.6973 3.5261 0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 5.0933 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 -0.6385 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -4.3732 0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6488 0.9275 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 2.6151 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2455 -1.8939 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9934 0.2650 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -2.7104 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9939 1.8411 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2630 1.6957 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5776 0.0171 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1048 2.7882 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3904 2.6471 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2907 -0.9819 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5500 3.5761 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9580 2.7808 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2703 4.9924 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 4.2394 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8209 1.3335 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2036 1.2444 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8862 -1.6530 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5958 -0.9351 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7737 -0.0230 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9554 -1.1466 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -2.8459 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6859 -2.0935 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -3.1125 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 -1.8432 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1056 -3.9791 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3475 -2.0100 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4431 -1.9775 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2817 -4.1134 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 -3.2524 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1143 2.4260 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3385 1.2748 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0976 1.0597 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3473 2.2697 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6636 0.5675 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8783 -0.5371 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0335 2.2477 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3219 3.5077 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0809 3.2638 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2954 2.1031 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9610 -0.5097 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1796 -1.5835 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5894 3.5189 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9043 3.3456 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 2.4776 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 2.1556 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 5.7007 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9797 5.2921 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 4.3901 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 4.5342 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5067 -2.7499 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8434 2.1196 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8538 -0.1351 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3942 -2.1379 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 -3.4793 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1689 -3.0658 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 -0.9414 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 -4.7639 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8530 -1.0502 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 -1.1924 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -5.0031 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 22 2 0 0 0 0
4 34 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 55 1 0 0 0 0
8 20 1 0 0 0 0
8 23 2 0 0 0 0
9 22 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 2 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
27 60 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 33 2 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2-morpholin-4-ylethyl)-3-[4-[(E)-3-(6-morpholin-4-ylpyridin-2-yl)prop-2-enoyl]phenyl]urea
4.2 InChI
InChI=1S/C25H31N5O4/c31-23(9-8-21-2-1-3-24(27-21)30-14-18-34-19-15-30)20-4-6-22(7-5-20)28-25(32)26-10-11-29-12-16-33-17-13-29/h1-9H,10-19H2,(H2,26,28,32)/b9-8+
4.3 InChIKey
SQTSPANZQDCPLB-CMDGGOBGSA-N
4.4 Canonical SMILES
C1COCCN1CCNC(=O)NC2=CC=C(C=C2)C(=O)C=CC3=NC(=CC=C3)N4CCOCC4
4.5 Isomeric SMILES
C1COCCN1CCNC(=O)NC2=CC=C(C=C2)C(=O)/C=C/C3=NC(=CC=C3)N4CCOCC4
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
